2,2-dimethylpropyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate

C30H43N11O3 — CID 25242365

IUPAC2,2-dimethylpropyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(=O)N1[C@H](C)CN(c2cc(-n3nc(Nc4ccc(N5CCN(C(=O)OCC(C)(C)C)CC5)cc4)nc3N)ncn2)C[C@@H]1C
InChIInChI=1S/C30H43N11O3/c1-20-16-39(17-21(2)40(20)22(3)42)25-15-26(33-19-32-25)41-27(31)35-28(36-41)34-23-7-9-24(10-8-23)37-11-13-38(14-12-37)29(43)44-18-30(4,5)6/h7-10,15,19-21H,11-14,16-18H2,1-6H3,(H3,31,34,35,36)/t20-,21+
InChIKeyYCZPZQKHDKQDJM-OYRHEFFESA-N
MW605.75 g/mol
LogP3.13
Rot. Bonds6

About 2,2-dimethylpropyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate

2,2-dimethylpropyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 25242365) has the molecular formula C30H43N11O3 and a molecular weight of 605.75 g/mol. Its IUPAC name is 2,2-dimethylpropyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate
PubChem CID25242365
Molecular FormulaC30H43N11O3
Molecular Weight605.75 g/mol
Exact Mass605.36
IUPAC Name2,2-dimethylpropyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(=O)N1[C@H](C)CN(c2cc(-n3nc(Nc4ccc(N5CCN(C(=O)OCC(C)(C)C)CC5)cc4)nc3N)ncn2)C[C@@H]1C
InChIInChI=1S/C30H43N11O3/c1-20-16-39(17-21(2)40(20)22(3)42)25-15-26(33-19-32-25)41-27(31)35-28(36-41)34-23-7-9-24(10-8-23)37-11-13-38(14-12-37)29(43)44-18-30(4,5)6/h7-10,15,19-21H,11-14,16-18H2,1-6H3,(H3,31,34,35,36)/t20-,21+
InChIKeyYCZPZQKHDKQDJM-OYRHEFFESA-N
XLogP3.13
TPSA150.87 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.75
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate (CID 25242365) is 2,2-dimethylpropyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate is CC(=O)N1[C@H](C)CN(c2cc(-n3nc(Nc4ccc(N5CCN(C(=O)OCC(C)(C)C)CC5)cc4)nc3N)ncn2)C[C@@H]1C.
What is the InChIKey of 2,2-dimethylpropyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is YCZPZQKHDKQDJM-OYRHEFFESA-N. The full InChI is InChI=1S/C30H43N11O3/c1-20-16-39(17-21(2)40(20)22(3)42)25-15-26(33-19-32-25)41-27(31)35-28(36-41)34-23-7-9-24(10-8-23)37-11-13-38(14-12-37)29(43)44-18-30(4,5)6/h7-10,15,19-21H,11-14,16-18H2,1-6H3,(H3,31,34,35,36)/t20-,21+.
What are the key properties of 2,2-dimethylpropyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate?
2,2-dimethylpropyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 605.75 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 25242365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).